tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate

C36H43N3O7S3 — CID 136652194

About tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate

tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate (PubChem CID 136652194) has the molecular formula C36H43N3O7S3 and a molecular weight of 725.96 g/mol. Its IUPAC name is tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate
• PubChem CID: 136652194
• Molecular Formula: C36H43N3O7S3
• Molecular Weight: 725.96 g/mol
• Exact Mass: 725.23
• IUPAC Name: tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate
• SMILES: COCCCN1/C(=C/C=C2CCC(/C=C/c3sc4ccccc4[n+]3CCCOSOO[O-])=C2N(C)C(=O)OC(C)(C)C)Sc2ccccc21
• InChI: InChI=1S/C36H43N3O7S3/c1-36(2,3)44-35(40)37(4)34-26(18-20-32-38(22-10-24-42-5)28-12-6-8-14-30(28)47-32)16-17-27(34)19-21-33-39(23-11-25-43-49-46-45-41)29-13-7-9-15-31(29)48-33/h6-9,12-15,18-21H,10-11,16-17,22-25H2,1-5H3
• InChIKey: XRBUKJVYQHUOTG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 96.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.96
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate (CID 136652194) is tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate is COCCCN1/C(=C/C=C2CCC(/C=C/c3sc4ccccc4[n+]3CCCOSOO[O-])=C2N(C)C(=O)OC(C)(C)C)Sc2ccccc21.

What is the InChIKey of tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate?

The InChIKey is XRBUKJVYQHUOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O7S3/c1-36(2,3)44-35(40)37(4)34-26(18-20-32-38(22-10-24-42-5)28-12-6-8-14-30(28)47-32)16-17-27(34)19-21-33-39(23-11-25-43-49-46-45-41)29-13-7-9-15-31(29)48-33/h6-9,12-15,18-21H,10-11,16-17,22-25H2,1-5H3.

What are the key properties of tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate?

tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate has a molecular weight of 725.96 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(2Z)-2-[3-(3-methoxypropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanyloxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-methylcarbamate is sourced from PubChem (CID 136652194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).